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Cs2Rb2Bi

Alexandria ALEX

Alex-ID: agm005508325 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Cs2Rb2Bi
Alex-ID
agm005508325
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
698.47
ų
Cell a
9.8386
Å
Cell b
9.8386
Å
Cell c
7.2158
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Rb2Bi
Cs
4.00 · 40.0%
Rb
4.00 · 40.0%
Bi
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2309
eV/atom
Formation energy
-0.0468
eV/atom
Corrected total energy
-15.5259
eV
Raw total energy
-15.5259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0297
eV
DOS at Fermi level
8.2648
Total magnetisation
1.6987
μB

Additional Information

Prototype ID

AB2C2_282_spg51

Decomposition

Cs2RbBi Rb

Computed at

2023-03-20 12:33:05.424813

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005508325).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005508325
data_agm005508325
_cell_length_a     9.83856
_cell_length_b     9.83856
_cell_length_c     7.21581
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       698.47066
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.85724 0.35724 0.00000 1.00000
  Cs2 Cs 0.64276 0.85724 0.00000 1.00000
  Cs3 Cs 0.14276 0.64276 0.00000 1.00000
  Cs4 Cs 0.35724 0.14276 0.00000 1.00000
  Rb1 Rb 0.70169 0.20169 0.50000 1.00000
  Rb2 Rb 0.79831 0.70169 0.50000 1.00000
  Rb3 Rb 0.29831 0.79831 0.50000 1.00000
  Rb4 Rb 0.20169 0.29831 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.50000 0.50000 0.00000 1.00000
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